Basic Information
Formula
Ta6PdS12
MP-ID
mp-3294237
Elements
3
Sites
19
Density
7.1147
g/cm³
Volume
368.04
ų
Cell a
5.7878
Å
Cell b
5.7878
Å
Cell c
12.8327
Å
α Angle
85.66
°
β Angle
85.66
°
γ Angle
119.99
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 6.97 | 12.6852 | 12.3 | (0,0,0,1) |
| 13.96 | 6.3426 | 100.0 | (0,0,0,2) |
| 17.85 | 4.9694 | 1.4 | (1,0,-1,0) |
| 18.30 | 4.8483 | 1.2 | (1,0,-1,1) |
| 19.04 | 4.6615 | 1.1 | (1,-1,0,1) |
| 28.14 | 3.1713 | 11.8 | (0,0,0,4) |
| 30.99 | 2.8861 | 17.3 | (1,1,-2,1) |
| 30.99 | 2.8855 | 17.3 | (2,-1,-1,0) |
| 30.99 | 2.8855 | 17.3 | (1,-2,1,0) |
| 31.26 | 2.8612 | 3.1 | (2,-1,-1,1) |
| 31.26 | 2.8610 | 1.5 | (1,1,-2,0) |
| 33.11 | 2.7054 | 16.9 | (2,-1,-1,2) |
| 33.12 | 2.7045 | 8.4 | (1,1,-2,-1) |
| 35.11 | 2.5557 | 8.7 | (1,1,-2,3) |
| 35.14 | 2.5541 | 17.4 | (2,-1,-1,-2) |
| 36.33 | 2.4728 | 10.2 | (2,-1,-1,3) |
| 36.35 | 2.4716 | 5.1 | (1,1,-2,-2) |
| 39.09 | 2.3046 | 6.2 | (1,1,-2,4) |
| 39.11 | 2.3031 | 12.3 | (2,-1,-1,-3) |
| 40.64 | 2.2202 | 12.7 | (2,-1,-1,4) |
| 40.66 | 2.2190 | 6.4 | (1,1,-2,-3) |
| 42.77 | 2.1142 | 5.4 | (0,0,0,6) |
| 43.98 | 2.0590 | 8.5 | (1,1,-2,5) |
| 44.01 | 2.0576 | 16.9 | (2,-1,-1,-4) |
Energy Properties
Formation Energy/atom
-1.13068
eV/atom
Energy/atom
-22.75804
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.7580
eV/atom
Volume/atom
19.37
ų
c/a Ratio
2.2172
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0058
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.632
Element Family
Metalloid-Nonmetal
Solute Fraction
0.368
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8092
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7277
J/mol·K
Ω Parameter
0.3054
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.076%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4956
smaller = more stable mixing
VEC
5.895
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.412
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7366
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294237
Reference Citation
The crystal structure and related material properties of Ta6PdS12 were obtained from the Materials Project database (MP-ID: mp-3294237, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_Ta6PdS12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.78784217
_cell_length_b 5.78784186
_cell_length_c 12.83274231
_cell_angle_alpha 85.66412559
_cell_angle_beta 85.66412627
_cell_angle_gamma 119.99276140
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta6PdS12
_chemical_formula_sum 'Ta6 Pd1 S12'
_cell_volume 368.03903994
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ta Ta0 1 0.08190730 0.08190730 0.75407727 1.0
Ta Ta1 1 0.41448327 0.74780695 0.75685507 1.0
Ta Ta2 1 0.74780695 0.41448327 0.75685507 1.0
Ta Ta3 1 0.25219305 0.58551673 0.24314493 1.0
Ta Ta4 1 0.58551673 0.25219305 0.24314493 1.0
Ta Ta5 1 0.91809270 0.91809270 0.24592273 1.0
Pd Pd6 1 0.00000000 0.00000000 0.00000000 1.0
S S7 1 0.29819036 0.29819036 0.12202039 1.0
S S8 1 0.62073846 0.95941324 0.12202795 1.0
S S9 1 0.95941324 0.62073846 0.12202795 1.0
S S10 1 0.04058676 0.37926154 0.87797205 1.0
S S11 1 0.37926154 0.04058676 0.87797205 1.0
S S12 1 0.70180964 0.70180964 0.87797961 1.0
S S13 1 0.21127736 0.21127736 0.36640800 1.0
S S14 1 0.54406419 0.87758842 0.36637134 1.0
S S15 1 0.87758842 0.54406419 0.36637134 1.0
S S16 1 0.12241158 0.45593581 0.63362866 1.0
S S17 1 0.45593581 0.12241158 0.63362866 1.0
S S18 1 0.78872264 0.78872264 0.63359200 1.0
